(3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline

C19H21N3O — CID 12704727

IUPAC(3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline
SMILESCCOC1=N[C@@H]2Nc3ccccc3N(C)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C19H21N3O/c1-3-23-19-16(13-9-5-4-6-10-13)17-18(21-19)20-14-11-7-8-12-15(14)22(17)2/h4-12,16-18,20H,3H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyDNAIYDSADYCKML-KURKYZTESA-N
MW307.40 g/mol
LogP3.48
Rot. Bonds2

About (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline

(3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline (PubChem CID 12704727) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline.

Molecular Properties

Compound Name(3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline
PubChem CID12704727
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline
SMILESCCOC1=N[C@@H]2Nc3ccccc3N(C)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C19H21N3O/c1-3-23-19-16(13-9-5-4-6-10-13)17-18(21-19)20-14-11-7-8-12-15(14)22(17)2/h4-12,16-18,20H,3H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyDNAIYDSADYCKML-KURKYZTESA-N
XLogP3.48
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline
CID 12704730
N,N,4-triethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-amine
CID 583025
3-ethoxy-4-methyl-1-phenyl-1,4-dihydroisoquinoline
CID 10890781
(2S)-2,3-dimethyl-1,2-dihydrobenzimidazole
CID 134369206
3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one
CID 102088123
3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one
CID 12514136
ethyl 2-ethoxy-4-methyl-3,3a,9,9a-tetrahydropyrrolo[3,2-b]quinoline-3-carboxylate
CID 58241278
3-methyl-2-propan-2-yl-1,2-dihydrobenzimidazole
CID 130205094
(NZ)-N-[(1R,2R,11S,12S)-3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-ylidene]hydroxylamine
CID 23266598
N-(5-ethoxy-3-phenyl-3H-1,2,4-oxadiazol-2-yl)formamide
CID 70399046
2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol
CID 145124160
3-cyclopropyl-4-(2-ethoxyphenyl)-1H-1,2,4-triazol-5-one
CID 50970762

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline?
The IUPAC name of (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline (CID 12704727) is (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline.
What is the SMILES notation for (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline?
The canonical SMILES for (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline is CCOC1=N[C@@H]2Nc3ccccc3N(C)[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline?
The InChIKey is DNAIYDSADYCKML-KURKYZTESA-N. The full InChI is InChI=1S/C19H21N3O/c1-3-23-19-16(13-9-5-4-6-10-13)17-18(21-19)20-14-11-7-8-12-15(14)22(17)2/h4-12,16-18,20H,3H2,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline?
(3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline has a molecular weight of 307.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline is sourced from PubChem (CID 12704727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).